GENERAL INFO

Title: 000125584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 N 4 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1030.77562502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0416 -1.4331 -4.6820 5.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9874 -117.2460 -130.5450 15.9187 -5.0711 -3.4842

JOB |

Energies

Energy Value Units
SCF Done: -1030.77559988 Eh
Zero-point correction 0.420283 Eh
Thermal correction to Energy 0.446096 Eh
Thermal correction to Enthalpy 0.447041 Eh
Thermal correction to Gibbs Free Energy 0.361543 Eh
Sum of electronic and zero-point Energies -1030.355316 Eh
Sum of electronic and thermal Energies -1030.329504 Eh
Sum of electronic and thermal Enthalpies -1030.328559 Eh
Sum of electronic and thermal Free Energies -1030.414057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9058 -2.0220 5.0502 5.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5395 -129.6741 -130.9800 -16.8650 -4.7385 2.8685

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